GENERAL INFO

Title: 000127937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 Cl 2 N 3 O 2 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2095.48049564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4802 6.4252 -1.6278 6.6456

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7586 -128.9645 -138.8582 1.6706 -7.2450 2.0671

JOB |

Energies

Energy Value Units
SCF Done: -2095.48045305 Eh
Zero-point correction 0.213665 Eh
Thermal correction to Energy 0.234046 Eh
Thermal correction to Enthalpy 0.234990 Eh
Thermal correction to Gibbs Free Energy 0.160520 Eh
Sum of electronic and zero-point Energies -2095.266788 Eh
Sum of electronic and thermal Energies -2095.246407 Eh
Sum of electronic and thermal Enthalpies -2095.245463 Eh
Sum of electronic and thermal Free Energies -2095.319933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7668 -6.4063 -0.0427 6.6456

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0942 -129.4385 -138.9994 1.9528 3.7432 -5.2287

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